5-Bromo-1H-indole-3-butanoic acid

C₁₂H₁₂BrNO₂CAS 13993-31-2282.14 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₂H₁₂BrNO₂
Molar mass: 282.14 g/mol
Exact mass: 281.0051 Da
Melting point: 143 °C
logP: 3.34Crippen estimate
Polar surface area: 53.1 Å²
H-bond donors / acceptors: 2 / 1
Rotatable bonds: 4

Identifiers

CAS number

13993-31-2

SMILES

O=C(O)CCCc1c[nH]c2ccc(Br)cc12

InChIKey

JXXIGLYAOIPPCH-UHFFFAOYSA-N

InChI

InChI=1S/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

1H-Indole-3-butanoic acid, 5-bromo-
Indole-3-butyric acid, 5-bromo-

Work with 5-Bromo-1H-indole-3-butanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(5-Bromo-1H-indol-3-yl)acetic acid40432-84-674 % similar Indole-3-butyric acid133-32-465 % similar Serotonin adipate16031-83-760 % similar 5-Bromo-1H-indole-3-ethanol32774-29-158 % similar 5-Bromo-1H-indole-3-acetamide196081-79-555 % similar 5-Bromo-dl-tryptophan6548-09-055 % similar 5-Bromo-1H-indole-3-carboxylic acid10406-06-153 % similar 1H-Indole-3-propanoic acid830-96-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(4-Bromobutyl)-1H-isoindole-1,3(2H)-dione5394-18-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook